CID 11308890

2190-25-2

Structural Information

Molecular Formula
C53H100O6
SMILES
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C53H100O6/c1-4-7-10-13-16-19-22-25-26-29-32-35-38-41-44-47-53(56)59-50(48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2)49-58-52(55)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3/h25-26,50H,4-24,27-49H2,1-3H3/b26-25-
InChIKey
FDCOHGHEADZEGF-QPLCGJKRSA-N
Compound name
1,3-di(hexadecanoyloxy)propan-2-yl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

1237
Patents

832.752 Da
Monoisotopic Mass

22.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.75928 310.9
[M+Na]+ 855.74122 314.9
[M-H]- 831.74472 294.7
[M+NH4]+ 850.78582 318.0
[M+K]+ 871.71516 322.8
[M+H-H2O]+ 815.74926 311.4
[M+HCOO]- 877.75020 307.4
[M+CH3COO]- 891.76585 308.0
[M+Na-2H]- 853.72667 289.8
[M]+ 832.75145 312.4
[M]- 832.75255 312.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe